3-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid

C20H13Cl2NO4 — CID 28686262

IUPAC3-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C20H13Cl2NO4/c21-13-4-7-16(17(22)11-13)18-8-5-15(27-18)6-9-19(24)23-14-3-1-2-12(10-14)20(25)26/h1-11H,(H,23,24)(H,25,26)/b9-6+
InChIKeyQULABXQQHBLOPT-RMKNXTFCSA-N
MW402.23 g/mol
LogP5.60
Rot. Bonds5

About 3-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid

3-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid (PubChem CID 28686262) has the molecular formula C20H13Cl2NO4 and a molecular weight of 402.23 g/mol. Its IUPAC name is 3-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid
PubChem CID28686262
Molecular FormulaC20H13Cl2NO4
Molecular Weight402.23 g/mol
Exact Mass401.02
IUPAC Name3-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C20H13Cl2NO4/c21-13-4-7-16(17(22)11-13)18-8-5-15(27-18)6-9-19(24)23-14-3-1-2-12(10-14)20(25)26/h1-11H,(H,23,24)(H,25,26)/b9-6+
InChIKeyQULABXQQHBLOPT-RMKNXTFCSA-N
XLogP5.60
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.23
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-pyridin-3-ylprop-2-enamide
CID 1363916
3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-pyridin-3-ylprop-2-enamide
CID 1363914
N-[4-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-2-methylphenyl]benzamide
CID 17117580
(E)-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17318879
2-chloro-5-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid
CID 17113954
2,4-dichloro-N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]benzamide
CID 17319130
(E)-N-(3-bromophenyl)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 51057414
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 17111488
(E)-N-[2-chloro-4-(trifluoromethyl)phenyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17111307
(E)-4-[5-(2,4-dichlorophenyl)furan-2-yl]but-3-en-2-one
CID 50884913
3-(2,4-dichlorophenyl)-N-[3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 3487324
(E)-N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17317806

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid (CID 28686262) is 3-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid is O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid?
The InChIKey is QULABXQQHBLOPT-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H13Cl2NO4/c21-13-4-7-16(17(22)11-13)18-8-5-15(27-18)6-9-19(24)23-14-3-1-2-12(10-14)20(25)26/h1-11H,(H,23,24)(H,25,26)/b9-6+.
What are the key properties of 3-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid?
3-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid has a molecular weight of 402.23 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 28686262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).